2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H26F2N4O4S2 — CID 139319158

About 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139319158) has the molecular formula C31H26F2N4O4S2 and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 139319158
• Molecular Formula: C31H26F2N4O4S2
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.14
• IUPAC Name: 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccc(-c2cc(-c3c(Cc4ccc(S(N)(=O)=O)cc4F)c(CC4CC4)nn3-c3nc(C(=O)O)cs3)ccc2F)cc1
• InChI: InChI=1S/C31H26F2N4O4S2/c1-17-2-6-19(7-3-17)23-14-21(9-11-25(23)32)29-24(13-20-8-10-22(15-26(20)33)43(34,40)41)27(12-18-4-5-18)36-37(29)31-35-28(16-42-31)30(38)39/h2-3,6-11,14-16,18H,4-5,12-13H2,1H3,(H,38,39)(H2,34,40,41)
• InChIKey: VSNAAICAIVGCAX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139319158) is 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2cc(-c3c(Cc4ccc(S(N)(=O)=O)cc4F)c(CC4CC4)nn3-c3nc(C(=O)O)cs3)ccc2F)cc1.

What is the InChIKey of 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is VSNAAICAIVGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4S2/c1-17-2-6-19(7-3-17)23-14-21(9-11-25(23)32)29-24(13-20-8-10-22(15-26(20)33)43(34,40)41)27(12-18-4-5-18)36-37(29)31-35-28(16-42-31)30(38)39/h2-3,6-11,14-16,18H,4-5,12-13H2,1H3,(H,38,39)(H2,34,40,41).

What are the key properties of 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 620.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139319158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).